Benzyl octyl ether
General Information
| Chemical name | Benzyl octyl ether |
| CAS number | 54852-64-1 |
| Flavouring type | substances |
| FL No. | 03.012 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 347508 |
| IUPAC Name | octoxymethylbenzene |
| InChI | InChI=1S/C15H24O/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 |
| InChI Key | NXZJVIKVJAKQOU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCOCC1=CC=CC=C1 |
| Molecular Formula | C15H24O |
| Wikipedia | benzyl octyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.356 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 9 |
| Complexity | 138.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y A I A A B A C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A M R i C M A A k w A E I q A e A w K A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 220.183 |
| Exact Mass | 220.183 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7806 |
| P-glycoprotein Substrate | Substrate | 0.5494 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8220 |
| Non-inhibitor | 0.9268 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6838 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8356 |
| CYP450 2D6 Substrate | Non-substrate | 0.7929 |
| CYP450 3A4 Substrate | Non-substrate | 0.6903 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5454 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8719 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7156 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9354 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7869 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5094 |
| Non-inhibitor | 0.5960 | |
| AMES Toxicity | Non AMES toxic | 0.9382 |
| Carcinogens | Non-carcinogens | 0.6445 |
| Fish Toxicity | High FHMT | 0.9398 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9932 |
| Honey Bee Toxicity | High HBT | 0.6305 |
| Biodegradation | Not ready biodegradable | 0.5327 |
| Acute Oral Toxicity | III | 0.7988 |
| Carcinogenicity (Three-class) | Non-required | 0.4855 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8064 | LogS |
| Caco-2 Permeability | 1.5134 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7245 | LD50, mol/kg |
| Fish Toxicity | 0.3957 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1687 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzylether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
From ClassyFire